ACCESSION: MSBNK-BGC_Munich-RP015801
RECORD_TITLE: 3-Methyladipic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 158

CH$NAME: 3-Methyladipic acid
CH$NAME: 3-methylhexanedioic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₂O₄
CH$EXACT_MASS: 160.0736
CH$SMILES: CC(CCC(O)=O)CC(O)=O
CH$IUPAC: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
CH$LINK: CAS 623-82-5
CH$LINK: CHEBI 68503
CH$LINK: LIPIDMAPS LMFA01170095
CH$LINK: PUBCHEM CID:12292
CH$LINK: INCHIKEY SYEOWUNSTUDKGM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11789
CH$LINK: COMPTOX DTXSID40863090

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.711 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 69.0688
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-02bf-0900000000-5d5d34494ff22cc7f78f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  64.063 56 10
  71.0486 36 6
  75.055 36 6
  81.0693 72 13
  91.051 38 7
  115.0749 3024 561
  116.0439 92 17
  125.0593 2718 504
  126.0636 164 30
  127.0636 40 7
  143.0698 5380 999
  144.0741 306 56
  161.0802 4656 864
//